5-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)methyl]-1H-1,2,4-triazol-3-amine; nitric acid

• ChemBase编号: 121031
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: n1c(n[nH]c1Cc1cc2c(OC(CC2)(C)C)cc1)N.[N+](=O)([O-])O
• Canonical SMILES: Nc1n[nH]c(n1)Cc1ccc2c(c1)CCC(O2)(C)C.[O-][N+](=O)O
• InChI: InChI=1S/C14H18N4O.HNO3/c1-14(2)6-5-10-7-9(3-4-11(10)19-14)8-12-16-13(15)18-17-12;2-1(3)4/h3-4,7H,5-6,8H2,1-2H3,(H3,15,16,17,18);(H,2,3,4)
• InChIKey: XRIVRJWVUWRQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)methyl]-1H-1,2,4-triazol-3-amine; nitric acid
• IUPAC传统名: 5-[(2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)methyl]-1H-1,2,4-triazol-3-amine; acid, nitric
• 别名: 5-((2,2-dimethylchroman-6-yl)methyl)-1H-1,2,4-triazol-3-amine nitrate

登记号

• PubChem SID: 162215384
• PubChem CID: 71308034

理论计算性质

• Acid pKa: 13.063014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4214625
• LogD (pH = 7.4): 2.4221032
• Log P: 2.4221125
• 摩尔折射率: 76.1593 cm^3
• 极化性: 27.81934 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HNO3